LAMMPS (09 Jan 2020)
# 2d Lennard-Jones melt and subsequent energy minimization

units		lj
dimension	2
atom_style	atomic

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box block 0 20 0 20 -0.1 0.1
create_box	1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 800 atoms
  create_atoms CPU = 0.00032 secs
mass		1 1.0

velocity	all create 5.0 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_modify	shift yes

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
fix		2 all enforce2d

#dump		1 all atom 100 dump.min

#dump		2 all image 50 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 50 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

thermo		100

run		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            5    -2.461717            0     2.532033    5.0190509 
     100    3.2788864  -0.74311698            0    2.5316708    15.912832 
     200    3.3041082  -0.77000277            0    2.5299752    15.602653 
     300    3.3840228  -0.84859211            0    2.5312006    15.188203 
     400    3.3916063  -0.85694601            0    2.5304208    15.383853 
     500    3.3136052  -0.77935263            0    2.5301106    15.833296 
     600    3.3888915  -0.85213743            0     2.532518    15.162759 
     700    3.2123675  -0.67642318            0    2.5319289    16.310565 
     800    3.3016275  -0.76569171            0    2.5318087    15.639335 
     900    3.4639203  -0.92788002            0    2.5317104    14.765912 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
Loop time of 0.148541 on 1 procs for 1000 steps with 800 atoms

Performance: 2908287.947 tau/day, 6732.148 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.090497   | 0.090497   | 0.090497   |   0.0 | 60.92
Neigh   | 0.041085   | 0.041085   | 0.041085   |   0.0 | 27.66
Comm    | 0.003431   | 0.003431   | 0.003431   |   0.0 |  2.31
Output  | 0.000188   | 0.000188   | 0.000188   |   0.0 |  0.13
Modify  | 0.009931   | 0.009931   | 0.009931   |   0.0 |  6.69
Other   |            | 0.003409   |            |       |  2.29

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify	delay 0 every 1 check yes

#dump_modify	1 every 25

thermo		50
min_style	fire
minimize	0.0 1.0e-6 10000 10000
  Parameters for fire: 
    dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin    integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol 
     0.1        20    1.1      0.5   0.25        0.99   10 0.02 eulerimplicit          yes 
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
Step Temp E_pair E_mol TotEng Press 
    1000            0  -0.79078181            0  -0.79078181     12.79527 
    1050  0.026844171   -2.7795211            0   -2.7527105  -0.87603277 
    1100 0.0034822073   -2.8529023            0   -2.8494245   -1.2124257 
    1150 0.00086547466    -2.868953            0   -2.8680886   -1.2359795 
    1200 0.00097619081   -2.8772187            0   -2.8762437    -1.286455 
    1250 0.0010932112   -2.8815244            0   -2.8804326   -1.3030012 
    1300 0.00011570361   -2.8827401            0   -2.8826246   -1.3040874 
    1350 0.00013328904   -2.8829838            0   -2.8828506   -1.2996017 
    1400 0.00018991693   -2.8844011            0   -2.8842114   -1.2697602 
    1450 0.0017139171   -2.8880702            0   -2.8863584   -1.2367621 
    1500 0.00015838581    -2.891362            0   -2.8912038   -1.1688764 
    1550 3.671122e-05   -2.8920253            0   -2.8919886   -1.1669644 
    1600 8.5025973e-05   -2.8924697            0   -2.8923848   -1.1565595 
    1650 0.00031059668   -2.8932768            0   -2.8929666   -1.1412709 
    1700 8.5903751e-05   -2.8936767            0   -2.8935909   -1.1287456 
    1750 5.1139269e-08   -2.8937466            0   -2.8937466   -1.1280269 
    1800 1.1671203e-07    -2.893751            0   -2.8937509   -1.1269919 
    1850 1.6442171e-07   -2.8937533            0   -2.8937532   -1.1269835 
    1900 2.7880101e-06   -2.8937574            0   -2.8937546    -1.128914 
    1950 9.7931277e-05   -2.8948559            0    -2.894758   -1.1298435 
    2000 8.8954569e-06   -2.8948879            0    -2.894879   -1.1291332 
    2050 1.3956548e-06   -2.8949028            0   -2.8949014   -1.1286287 
    2100 4.250297e-07   -2.8949058            0   -2.8949054   -1.1286873 
    2150 7.8744547e-08   -2.8949064            0   -2.8949063    -1.128789 
    2200 6.1147167e-10   -2.8949064            0   -2.8949064   -1.1288611 
    2250 3.0004658e-10   -2.8949064            0   -2.8949064   -1.1288707 
    2300 1.2118076e-10   -2.8949064            0   -2.8949064   -1.1288784 
    2350 9.1550426e-12   -2.8949064            0   -2.8949064    -1.128882 
    2400 2.7467472e-14   -2.8949064            0   -2.8949064   -1.1288819 
    2450 1.8628857e-14   -2.8949064            0   -2.8949064   -1.1288818 
    2500 6.6730826e-15   -2.8949064            0   -2.8949064   -1.1288818 
    2532 1.4818811e-15   -2.8949064            0   -2.8949064   -1.1288817 
Loop time of 0.281178 on 1 procs for 1532 steps with 800 atoms

98.4% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
       -0.790781812776     -2.89490640353     -2.89490640353
  Force two-norm initial, final = 1905.47 9.86158e-07
  Force max component initial, final = 343.392 6.07974e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 1532 1532

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.23639    | 0.23639    | 0.23639    |   0.0 | 84.07
Neigh   | 0.011136   | 0.011136   | 0.011136   |   0.0 |  3.96
Comm    | 0.003118   | 0.003118   | 0.003118   |   0.0 |  1.11
Output  | 0.000591   | 0.000591   | 0.000591   |   0.0 |  0.21
Modify  | 0.004883   | 0.004883   | 0.004883   |   0.0 |  1.74
Other   |            | 0.02506    |            |       |  8.91

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    327 ave 327 max 327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7012 ave 7012 max 7012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7012
Ave neighs/atom = 8.765
Neighbor list builds = 55
Dangerous builds = 0
Total wall time: 0:00:00
